3-amino-2-[3-[[2-[3-amino-2-(3,5-dimethylphenyl)-5-oxo-1H-pyrazol-4-yl]-3H-benzimidazol-5-yl]methoxy]-5-methoxyphenyl]-4-(1H-benzimidazol-2-yl)-1H-pyrazol-5-one

C36H32N10O4 — CID 123747011

IUPAC3-amino-2-[3-[[2-[3-amino-2-(3,5-dimethylphenyl)-5-oxo-1H-pyrazol-4-yl]-3H-benzimidazol-5-yl]methoxy]-5-methoxyphenyl]-4-(1H-benzimidazol-2-yl)-1H-pyrazol-5-one
SMILESCOc1cc(OCc2ccc3nc(-c4c(N)n(-c5cc(C)cc(C)c5)[nH]c4=O)[nH]c3c2)cc(-n2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c2N)c1
InChIInChI=1S/C36H32N10O4/c1-18-10-19(2)12-21(11-18)45-31(37)30(36(48)43-45)34-41-27-9-8-20(13-28(27)42-34)17-50-24-15-22(14-23(16-24)49-3)46-32(38)29(35(47)44-46)33-39-25-6-4-5-7-26(25)40-33/h4-16H,17,37-38H2,1-3H3,(H,39,40)(H,41,42)(H,43,48)(H,44,47)
InChIKeyLLDWALTWGWQIFJ-UHFFFAOYSA-N
MW668.72 g/mol
LogP5.10
Rot. Bonds8

About 3-amino-2-[3-[[2-[3-amino-2-(3,5-dimethylphenyl)-5-oxo-1H-pyrazol-4-yl]-3H-benzimidazol-5-yl]methoxy]-5-methoxyphenyl]-4-(1H-benzimidazol-2-yl)-1H-pyrazol-5-one

3-amino-2-[3-[[2-[3-amino-2-(3,5-dimethylphenyl)-5-oxo-1H-pyrazol-4-yl]-3H-benzimidazol-5-yl]methoxy]-5-methoxyphenyl]-4-(1H-benzimidazol-2-yl)-1H-pyrazol-5-one (PubChem CID 123747011) has the molecular formula C36H32N10O4 and a molecular weight of 668.72 g/mol. Its IUPAC name is 3-amino-2-[3-[[2-[3-amino-2-(3,5-dimethylphenyl)-5-oxo-1H-pyrazol-4-yl]-3H-benzimidazol-5-yl]methoxy]-5-methoxyphenyl]-4-(1H-benzimidazol-2-yl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-amino-2-[3-[[2-[3-amino-2-(3,5-dimethylphenyl)-5-oxo-1H-pyrazol-4-yl]-3H-benzimidazol-5-yl]methoxy]-5-methoxyphenyl]-4-(1H-benzimidazol-2-yl)-1H-pyrazol-5-one
PubChem CID123747011
Molecular FormulaC36H32N10O4
Molecular Weight668.72 g/mol
Exact Mass668.26
IUPAC Name3-amino-2-[3-[[2-[3-amino-2-(3,5-dimethylphenyl)-5-oxo-1H-pyrazol-4-yl]-3H-benzimidazol-5-yl]methoxy]-5-methoxyphenyl]-4-(1H-benzimidazol-2-yl)-1H-pyrazol-5-one
SMILESCOc1cc(OCc2ccc3nc(-c4c(N)n(-c5cc(C)cc(C)c5)[nH]c4=O)[nH]c3c2)cc(-n2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c2N)c1
InChIInChI=1S/C36H32N10O4/c1-18-10-19(2)12-21(11-18)45-31(37)30(36(48)43-45)34-41-27-9-8-20(13-28(27)42-34)17-50-24-15-22(14-23(16-24)49-3)46-32(38)29(35(47)44-46)33-39-25-6-4-5-7-26(25)40-33/h4-16H,17,37-38H2,1-3H3,(H,39,40)(H,41,42)(H,43,48)(H,44,47)
InChIKeyLLDWALTWGWQIFJ-UHFFFAOYSA-N
XLogP5.10
TPSA203.44 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.72
LogP ≤ 55.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-amino-2-[3-[[2-[3-amino-2-(3,5-dimethylphenyl)-5-oxo-1H-pyrazol-4-yl]-3H-benzimidazol-5-yl]methoxy]-5-methoxyphenyl]-4-(1H-benzimidazol-2-yl)-1H-pyrazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-[[2-[3-amino-2-(3,5-dimethylphenyl)-5-oxo-1H-pyrazol-4-yl]-3H-benzimidazol-5-yl]methoxy]-5-methoxyphenyl]-4-(1H-benzimidazol-2-yl)-1H-pyrazol-5-one?
The IUPAC name of 3-amino-2-[3-[[2-[3-amino-2-(3,5-dimethylphenyl)-5-oxo-1H-pyrazol-4-yl]-3H-benzimidazol-5-yl]methoxy]-5-methoxyphenyl]-4-(1H-benzimidazol-2-yl)-1H-pyrazol-5-one (CID 123747011) is 3-amino-2-[3-[[2-[3-amino-2-(3,5-dimethylphenyl)-5-oxo-1H-pyrazol-4-yl]-3H-benzimidazol-5-yl]methoxy]-5-methoxyphenyl]-4-(1H-benzimidazol-2-yl)-1H-pyrazol-5-one.
What is the SMILES notation for 3-amino-2-[3-[[2-[3-amino-2-(3,5-dimethylphenyl)-5-oxo-1H-pyrazol-4-yl]-3H-benzimidazol-5-yl]methoxy]-5-methoxyphenyl]-4-(1H-benzimidazol-2-yl)-1H-pyrazol-5-one?
The canonical SMILES for 3-amino-2-[3-[[2-[3-amino-2-(3,5-dimethylphenyl)-5-oxo-1H-pyrazol-4-yl]-3H-benzimidazol-5-yl]methoxy]-5-methoxyphenyl]-4-(1H-benzimidazol-2-yl)-1H-pyrazol-5-one is COc1cc(OCc2ccc3nc(-c4c(N)n(-c5cc(C)cc(C)c5)[nH]c4=O)[nH]c3c2)cc(-n2[nH]c(=O)c(-c3nc4ccccc4[nH]3)c2N)c1.
What is the InChIKey of 3-amino-2-[3-[[2-[3-amino-2-(3,5-dimethylphenyl)-5-oxo-1H-pyrazol-4-yl]-3H-benzimidazol-5-yl]methoxy]-5-methoxyphenyl]-4-(1H-benzimidazol-2-yl)-1H-pyrazol-5-one?
The InChIKey is LLDWALTWGWQIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N10O4/c1-18-10-19(2)12-21(11-18)45-31(37)30(36(48)43-45)34-41-27-9-8-20(13-28(27)42-34)17-50-24-15-22(14-23(16-24)49-3)46-32(38)29(35(47)44-46)33-39-25-6-4-5-7-26(25)40-33/h4-16H,17,37-38H2,1-3H3,(H,39,40)(H,41,42)(H,43,48)(H,44,47).
What are the key properties of 3-amino-2-[3-[[2-[3-amino-2-(3,5-dimethylphenyl)-5-oxo-1H-pyrazol-4-yl]-3H-benzimidazol-5-yl]methoxy]-5-methoxyphenyl]-4-(1H-benzimidazol-2-yl)-1H-pyrazol-5-one?
3-amino-2-[3-[[2-[3-amino-2-(3,5-dimethylphenyl)-5-oxo-1H-pyrazol-4-yl]-3H-benzimidazol-5-yl]methoxy]-5-methoxyphenyl]-4-(1H-benzimidazol-2-yl)-1H-pyrazol-5-one has a molecular weight of 668.72 g/mol, XLogP of 5.10, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-[[2-[3-amino-2-(3,5-dimethylphenyl)-5-oxo-1H-pyrazol-4-yl]-3H-benzimidazol-5-yl]methoxy]-5-methoxyphenyl]-4-(1H-benzimidazol-2-yl)-1H-pyrazol-5-one is sourced from PubChem (CID 123747011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).